REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2h62_1_C DATA FIRST_RESID 34 DATA SEQUENCE PFLKcYcSGH cPDDAINNTc ITNGHcFAII EEDDQGETTL ASGcMKYEGS DATA SEQUENCE DFQcKDSPKA QLRRTIEccR TNLcNQYLQP TLPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.007 177.300 -0.488 0.000 1.155 34 P CA 0.000 62.729 63.100 -0.618 0.000 0.800 34 P CB 0.000 31.532 31.700 -0.280 0.000 0.726 35 F N 0.098 120.027 119.950 -0.035 0.000 2.712 35 F HA 0.357 4.884 4.527 -0.000 0.000 0.297 35 F C 0.595 176.372 175.800 -0.038 0.000 1.114 35 F CA -0.324 57.654 58.000 -0.038 0.000 1.305 35 F CB 0.185 39.157 39.000 -0.047 0.000 1.086 35 F HN 0.113 nan 8.300 nan 0.000 0.599 36 L N 1.402 122.695 121.223 0.116 0.000 2.322 36 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 36 L C -0.392 176.477 176.870 -0.001 0.000 1.014 36 L CA -0.714 54.163 54.840 0.063 0.000 0.815 36 L CB 1.446 43.551 42.059 0.077 0.000 1.247 36 L HN -0.026 nan 8.230 nan 0.000 0.421 37 K N 3.870 124.253 120.400 -0.028 0.000 2.207 37 K HA 0.766 5.086 4.320 -0.000 0.000 0.255 37 K C -1.641 174.887 176.600 -0.120 0.000 0.941 37 K CA -0.480 55.759 56.287 -0.080 0.000 0.825 37 K CB 1.210 33.649 32.500 -0.101 0.000 1.119 37 K HN 0.751 nan 8.250 nan 0.000 0.430 38 c N 2.361 120.869 118.600 -0.152 0.000 2.994 38 c HA 0.436 5.006 4.570 -0.000 0.000 0.304 38 c C -1.121 172.821 174.090 -0.247 0.000 1.273 38 c CA -1.160 55.063 56.329 -0.176 0.000 1.537 38 c CB 0.583 43.042 42.510 -0.085 0.000 2.001 38 c HN 0.762 nan 8.230 nan 0.000 0.471 39 Y N 0.970 121.212 120.300 -0.096 0.000 2.326 39 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 39 Y C 0.989 176.808 175.900 -0.135 0.000 1.240 39 Y CA -0.126 57.912 58.100 -0.104 0.000 1.365 39 Y CB 0.660 39.050 38.460 -0.117 0.000 1.289 39 Y HN 0.928 nan 8.280 nan 0.000 0.548 40 c N 0.101 118.751 118.600 0.082 0.000 2.797 40 c HA 0.881 5.451 4.570 -0.000 0.000 0.306 40 c C -0.395 173.711 174.090 0.027 0.000 1.207 40 c CA -1.145 55.184 56.329 0.000 0.000 1.507 40 c CB 1.115 43.632 42.510 0.012 0.000 2.028 40 c HN 0.806 nan 8.230 nan 0.000 0.475 41 S N 0.905 116.617 115.700 0.020 0.000 2.616 41 S HA 0.593 5.063 4.470 -0.000 0.000 0.276 41 S C 0.540 175.157 174.600 0.029 0.000 1.159 41 S CA 0.958 59.167 58.200 0.016 0.000 1.000 41 S CB 0.622 63.819 63.200 -0.005 0.000 1.117 41 S HN 3.026 nan 8.310 nan 0.000 0.464 42 G N 4.088 112.875 108.800 -0.022 0.000 2.347 42 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.247 42 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.247 42 G C 0.396 175.135 174.900 -0.268 0.000 1.037 42 G CA 0.542 45.563 45.100 -0.131 0.000 0.622 42 G HN 0.818 nan 8.290 nan 0.000 0.521 43 H N -0.009 119.102 119.070 0.069 0.000 2.475 43 H HA 0.354 4.910 4.556 -0.000 0.000 0.276 43 H C 0.697 176.069 175.328 0.073 0.000 1.126 43 H CA 0.024 56.138 56.048 0.110 0.000 1.023 43 H CB -0.085 29.823 29.762 0.244 0.000 1.669 43 H HN 0.421 nan 8.280 nan 0.000 0.573 44 c N 4.037 122.700 118.600 0.105 0.000 2.652 44 c HA 0.188 4.758 4.570 -0.000 0.000 0.412 44 c C -0.982 173.147 174.090 0.066 0.000 1.294 44 c CA -0.829 55.544 56.329 0.073 0.000 2.127 44 c CB 1.003 43.537 42.510 0.040 0.000 2.691 44 c HN 0.427 nan 8.230 nan 0.000 0.615 45 P HA 0.220 nan 4.420 nan 0.000 0.279 45 P C 0.101 177.419 177.300 0.029 0.000 1.282 45 P CA -0.104 63.024 63.100 0.047 0.000 0.788 45 P CB 0.702 32.426 31.700 0.041 0.000 1.139 46 D N -0.345 120.069 120.400 0.023 0.000 2.219 46 D HA -0.118 4.521 4.640 -0.000 0.000 0.205 46 D C 0.859 177.166 176.300 0.011 0.000 0.970 46 D CA 1.209 55.219 54.000 0.015 0.000 0.851 46 D CB -0.311 40.497 40.800 0.013 0.000 0.943 46 D HN 0.514 nan 8.370 nan 0.000 0.488 47 D N 0.056 120.463 120.400 0.010 0.000 2.434 47 D HA 0.134 4.774 4.640 -0.000 0.000 0.232 47 D C 0.101 176.403 176.300 0.004 0.000 1.166 47 D CA -0.306 53.697 54.000 0.005 0.000 0.830 47 D CB -0.542 40.259 40.800 0.002 0.000 0.960 47 D HN -0.078 nan 8.370 nan 0.000 0.497 48 A N 0.634 123.459 122.820 0.008 0.000 2.401 48 A HA 0.529 4.849 4.320 -0.000 0.000 0.259 48 A C 0.124 177.711 177.584 0.005 0.000 1.103 48 A CA -0.396 51.646 52.037 0.008 0.000 0.789 48 A CB 0.215 19.224 19.000 0.016 0.000 1.035 48 A HN 0.380 nan 8.150 nan 0.000 0.491 49 I N 2.082 122.652 120.570 0.001 0.000 2.509 49 I HA 0.276 4.446 4.170 -0.000 0.000 0.293 49 I C -0.188 175.935 176.117 0.009 0.000 1.020 49 I CA -0.817 60.485 61.300 0.002 0.000 1.088 49 I CB 1.624 39.622 38.000 -0.004 0.000 1.267 49 I HN 0.792 nan 8.210 nan 0.000 0.430 50 N N 4.125 122.836 118.700 0.019 0.000 2.708 50 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 50 N C -0.119 175.431 175.510 0.068 0.000 1.097 50 N CA 1.029 54.102 53.050 0.037 0.000 0.710 50 N CB -1.454 37.053 38.487 0.034 0.000 1.032 50 N HN 0.892 nan 8.380 nan 0.000 0.551 51 N N -1.608 117.125 118.700 0.056 0.000 2.735 51 N HA -0.196 4.543 4.740 -0.000 0.000 0.248 51 N C -0.514 175.060 175.510 0.105 0.000 1.083 51 N CA 1.746 54.845 53.050 0.081 0.000 0.703 51 N CB -0.857 37.687 38.487 0.096 0.000 1.005 51 N HN 0.777 nan 8.380 nan 0.000 0.550 52 T N -3.439 111.129 114.554 0.023 0.000 2.906 52 T HA 0.821 5.171 4.350 -0.000 0.000 0.295 52 T C 0.149 174.823 174.700 -0.044 0.000 1.075 52 T CA -0.460 61.603 62.100 -0.061 0.000 1.005 52 T CB 2.100 70.872 68.868 -0.160 0.000 1.136 52 T HN 0.415 nan 8.240 nan 0.000 0.498 53 c N 1.143 119.708 118.600 -0.058 0.000 2.994 53 c HA 0.884 5.454 4.570 -0.000 0.000 0.304 53 c C -0.892 173.174 174.090 -0.040 0.000 1.273 53 c CA -1.131 55.180 56.329 -0.030 0.000 1.537 53 c CB 0.512 43.022 42.510 -0.001 0.000 2.001 53 c HN 0.889 nan 8.230 nan 0.000 0.471 54 I N 1.853 122.405 120.570 -0.029 0.000 2.412 54 I HA 0.746 4.916 4.170 -0.000 0.000 0.296 54 I C 0.447 176.549 176.117 -0.026 0.000 0.987 54 I CA 0.527 61.804 61.300 -0.038 0.000 1.180 54 I CB 1.370 39.339 38.000 -0.052 0.000 1.340 54 I HN 1.057 nan 8.210 nan 0.000 0.455 55 T N 3.960 118.498 114.554 -0.026 0.000 2.792 55 T HA 0.391 4.741 4.350 -0.000 0.000 0.303 55 T C 0.058 174.736 174.700 -0.036 0.000 1.310 55 T CA -0.440 61.656 62.100 -0.008 0.000 1.007 55 T CB 1.582 70.481 68.868 0.051 0.000 1.335 55 T HN 0.592 nan 8.240 nan 0.000 0.504 56 N N 0.190 118.879 118.700 -0.018 0.000 2.177 56 N HA 0.240 4.980 4.740 -0.000 0.000 0.218 56 N C 0.857 176.433 175.510 0.109 0.000 1.182 56 N CA 0.231 53.274 53.050 -0.013 0.000 0.882 56 N CB 1.176 39.588 38.487 -0.125 0.000 1.052 56 N HN 0.685 nan 8.380 nan 0.000 0.519 57 G N -0.274 108.583 108.800 0.096 0.000 2.601 57 G HA2 0.202 4.162 3.960 -0.000 0.000 0.214 57 G HA3 0.202 4.162 3.960 -0.000 0.000 0.214 57 G C -0.464 174.308 174.900 -0.213 0.000 2.067 57 G CA 0.263 45.404 45.100 0.069 0.000 0.774 57 G HN 0.247 nan 8.290 nan 0.000 0.729 58 H N -2.470 116.698 119.070 0.164 0.000 2.949 58 H HA 0.607 5.163 4.556 -0.000 0.000 0.356 58 H C -0.963 174.455 175.328 0.151 0.000 1.212 58 H CA -0.804 55.332 56.048 0.146 0.000 1.136 58 H CB 1.462 31.305 29.762 0.135 0.000 1.869 58 H HN 0.473 nan 8.280 nan 0.000 0.556 59 c N 1.711 120.469 118.600 0.263 0.000 2.358 59 c HA 0.749 5.319 4.570 -0.000 0.000 0.354 59 c C -0.673 173.556 174.090 0.231 0.000 1.183 59 c CA -0.644 55.777 56.329 0.153 0.000 2.150 59 c CB -0.597 41.951 42.510 0.064 0.000 2.361 59 c HN 0.700 nan 8.230 nan 0.000 0.535 60 F N -0.172 119.813 119.950 0.059 0.000 2.645 60 F HA 0.872 5.399 4.527 -0.000 0.000 0.310 60 F C -0.574 175.245 175.800 0.031 0.000 1.102 60 F CA -1.021 56.996 58.000 0.030 0.000 0.952 60 F CB 0.942 39.932 39.000 -0.017 0.000 1.326 60 F HN 0.749 nan 8.300 nan 0.000 0.456 61 A N 2.713 125.670 122.820 0.229 0.000 2.475 61 A HA 0.863 5.183 4.320 -0.000 0.000 0.301 61 A C -1.887 175.856 177.584 0.266 0.000 1.059 61 A CA -0.814 51.306 52.037 0.138 0.000 0.710 61 A CB 1.653 20.691 19.000 0.064 0.000 1.288 61 A HN 1.243 nan 8.150 nan 0.000 0.408 62 I N 1.781 122.493 120.570 0.237 0.000 2.752 62 I HA 0.650 4.820 4.170 -0.000 0.000 0.295 62 I C -1.798 174.396 176.117 0.129 0.000 1.219 62 I CA -0.979 60.432 61.300 0.185 0.000 1.030 62 I CB 1.667 39.795 38.000 0.214 0.000 1.259 62 I HN 0.775 nan 8.210 nan 0.000 0.423 63 I N 6.444 127.068 120.570 0.089 0.000 2.433 63 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 63 I C -1.288 174.864 176.117 0.058 0.000 1.001 63 I CA -0.102 61.238 61.300 0.066 0.000 1.119 63 I CB 1.482 39.511 38.000 0.049 0.000 1.289 63 I HN 0.652 nan 8.210 nan 0.000 0.438 64 E N 5.820 126.053 120.200 0.054 0.000 2.314 64 E HA 0.333 4.683 4.350 -0.000 0.000 0.272 64 E C -1.595 175.024 176.600 0.032 0.000 0.884 64 E CA -0.832 55.594 56.400 0.044 0.000 0.753 64 E CB 2.492 32.224 29.700 0.054 0.000 1.213 64 E HN 0.498 nan 8.360 nan 0.000 0.432 65 E N 2.906 123.121 120.200 0.024 0.000 2.145 65 E HA 0.101 4.451 4.350 -0.000 0.000 0.262 65 E C -0.852 175.757 176.600 0.015 0.000 0.883 65 E CA -0.641 55.770 56.400 0.018 0.000 0.748 65 E CB 0.726 30.435 29.700 0.015 0.000 1.140 65 E HN 0.515 nan 8.360 nan 0.000 0.417 66 D N 3.092 123.501 120.400 0.014 0.000 2.376 66 D HA 0.043 4.683 4.640 -0.000 0.000 0.268 66 D C 1.167 177.472 176.300 0.008 0.000 1.252 66 D CA 0.612 54.619 54.000 0.011 0.000 1.041 66 D CB -0.364 40.442 40.800 0.011 0.000 1.109 66 D HN 0.448 nan 8.370 nan 0.000 0.552 67 D N -1.761 118.643 120.400 0.006 0.000 2.170 67 D HA -0.048 4.592 4.640 -0.000 0.000 0.193 67 D C 1.353 177.656 176.300 0.004 0.000 1.004 67 D CA 3.373 57.376 54.000 0.004 0.000 0.860 67 D CB -1.048 39.754 40.800 0.003 0.000 0.931 67 D HN 0.814 nan 8.370 nan 0.000 0.448 68 Q N -1.407 118.395 119.800 0.005 0.000 2.169 68 Q HA 0.622 4.962 4.340 -0.000 0.000 0.234 68 Q C 1.735 177.738 176.000 0.006 0.000 0.980 68 Q CA 0.036 55.841 55.803 0.004 0.000 0.941 68 Q CB 0.529 29.269 28.738 0.004 0.000 1.199 68 Q HN 0.773 nan 8.270 nan 0.000 0.496 69 G N 0.129 108.932 108.800 0.005 0.000 2.843 69 G HA2 0.072 4.032 3.960 -0.000 0.000 0.205 69 G HA3 0.072 4.032 3.960 -0.000 0.000 0.205 69 G C 0.102 175.006 174.900 0.007 0.000 1.160 69 G CA 0.363 45.467 45.100 0.006 0.000 0.819 69 G HN 0.711 nan 8.290 nan 0.000 0.516 70 E N 1.150 121.354 120.200 0.007 0.000 2.328 70 E HA 0.189 4.539 4.350 -0.000 0.000 0.265 70 E C -0.155 176.452 176.600 0.011 0.000 1.057 70 E CA 0.157 56.562 56.400 0.008 0.000 0.916 70 E CB 0.524 30.228 29.700 0.007 0.000 0.993 70 E HN -0.004 nan 8.360 nan 0.000 0.446 71 T N 2.625 117.186 114.554 0.012 0.000 2.867 71 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 71 T C -0.003 174.708 174.700 0.018 0.000 1.000 71 T CA -0.710 61.400 62.100 0.017 0.000 1.042 71 T CB 1.340 70.218 68.868 0.016 0.000 0.973 71 T HN 0.582 nan 8.240 nan 0.000 0.465 72 T N 0.555 115.125 114.554 0.026 0.000 2.900 72 T HA 0.713 5.063 4.350 -0.000 0.000 0.303 72 T C -1.102 173.624 174.700 0.044 0.000 1.142 72 T CA -0.986 61.131 62.100 0.029 0.000 1.007 72 T CB 0.786 69.671 68.868 0.027 0.000 1.156 72 T HN 0.386 nan 8.240 nan 0.000 0.490 73 L N 1.553 122.801 121.223 0.041 0.000 2.334 73 L HA 0.917 5.257 4.340 -0.000 0.000 0.276 73 L C 0.115 177.029 176.870 0.073 0.000 1.014 73 L CA -1.142 53.731 54.840 0.055 0.000 0.815 73 L CB 1.661 43.738 42.059 0.029 0.000 1.268 73 L HN 1.101 nan 8.230 nan 0.000 0.428 74 A N 1.768 124.663 122.820 0.126 0.000 2.569 74 A HA 0.971 5.291 4.320 -0.000 0.000 0.290 74 A C -0.836 176.830 177.584 0.137 0.000 1.136 74 A CA -0.337 51.808 52.037 0.180 0.000 0.710 74 A CB 2.175 21.381 19.000 0.343 0.000 1.303 74 A HN 0.741 nan 8.150 nan 0.000 0.413 75 S N -1.397 114.319 115.700 0.027 0.000 2.611 75 S HA 0.949 5.419 4.470 -0.000 0.000 0.268 75 S C -0.184 174.013 174.600 -0.671 0.000 1.156 75 S CA 0.067 57.998 58.200 -0.448 0.000 0.817 75 S CB 0.978 64.028 63.200 -0.249 0.000 1.122 75 S HN 2.715 nan 8.310 nan 0.000 0.466 76 G N -0.746 107.308 108.800 -1.243 0.000 2.360 76 G HA2 0.424 4.384 3.960 -0.000 0.000 0.276 76 G HA3 0.424 4.384 3.960 -0.000 0.000 0.276 76 G C -1.528 173.131 174.900 -0.402 0.000 1.256 76 G CA -0.065 44.652 45.100 -0.638 0.000 0.890 76 G HN 1.180 nan 8.290 nan 0.000 0.486 77 c N 0.563 119.187 118.600 0.040 0.000 2.358 77 c HA 0.851 5.421 4.570 -0.000 0.000 0.342 77 c C 0.395 174.691 174.090 0.344 0.000 1.234 77 c CA -0.196 56.236 56.329 0.173 0.000 1.969 77 c CB 0.461 43.030 42.510 0.099 0.000 2.346 77 c HN 0.738 nan 8.230 nan 0.000 0.525 78 M N 3.288 123.081 119.600 0.322 0.000 2.259 78 M HA 0.359 4.839 4.480 -0.000 0.000 0.304 78 M C -0.387 176.037 176.300 0.207 0.000 1.019 78 M CA -0.332 55.110 55.300 0.237 0.000 0.922 78 M CB 0.908 33.633 32.600 0.208 0.000 1.600 78 M HN 0.702 nan 8.290 nan 0.000 0.433 79 K N 1.974 122.462 120.400 0.145 0.000 2.380 79 K HA -0.054 4.266 4.320 -0.000 0.000 0.267 79 K C 0.329 177.049 176.600 0.200 0.000 0.990 79 K CA 0.244 56.621 56.287 0.150 0.000 0.946 79 K CB 0.662 33.225 32.500 0.105 0.000 0.937 79 K HN 0.651 nan 8.250 nan 0.000 0.491 80 Y N 1.946 122.312 120.300 0.109 0.000 2.181 80 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 80 Y C 0.567 176.527 175.900 0.101 0.000 1.146 80 Y CA 1.433 59.614 58.100 0.135 0.000 1.164 80 Y CB 0.015 38.519 38.460 0.074 0.000 0.982 80 Y HN 0.642 nan 8.280 nan 0.000 0.515 81 E N 0.144 120.399 120.200 0.091 0.000 2.383 81 E HA 0.237 4.587 4.350 -0.000 0.000 0.257 81 E C 0.889 177.457 176.600 -0.054 0.000 1.079 81 E CA 0.896 57.294 56.400 -0.003 0.000 0.934 81 E CB -0.454 29.300 29.700 0.091 0.000 0.978 81 E HN 0.645 nan 8.360 nan 0.000 0.462 82 G N 3.123 111.833 108.800 -0.148 0.000 2.176 82 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.253 82 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.253 82 G C 0.948 175.769 174.900 -0.131 0.000 0.979 82 G CA 0.648 45.721 45.100 -0.046 0.000 0.641 82 G HN 0.753 nan 8.290 nan 0.000 0.530 83 S N 0.781 116.327 115.700 -0.256 0.000 2.428 83 S HA -0.038 4.432 4.470 -0.000 0.000 0.230 83 S C 1.880 176.278 174.600 -0.336 0.000 1.014 83 S CA 1.762 59.803 58.200 -0.265 0.000 0.957 83 S CB -0.287 62.765 63.200 -0.246 0.000 0.784 83 S HN 0.635 nan 8.310 nan 0.000 0.499 84 D N 1.941 122.081 120.400 -0.433 0.000 2.097 84 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 84 D C 1.420 177.560 176.300 -0.266 0.000 0.989 84 D CA 1.022 54.784 54.000 -0.396 0.000 0.827 84 D CB -0.978 39.523 40.800 -0.500 0.000 0.966 84 D HN 0.443 nan 8.370 nan 0.000 0.456 85 F N 1.063 120.934 119.950 -0.132 0.000 2.095 85 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 85 F C 2.677 178.403 175.800 -0.123 0.000 1.104 85 F CA 1.160 59.095 58.000 -0.108 0.000 1.232 85 F CB -0.993 37.952 39.000 -0.093 0.000 0.987 85 F HN 0.013 nan 8.300 nan 0.000 0.475 86 Q N -1.069 118.756 119.800 0.041 0.000 2.123 86 Q HA -0.147 4.193 4.340 -0.000 0.000 0.199 86 Q C 2.424 178.350 176.000 -0.123 0.000 0.966 86 Q CA 1.678 57.439 55.803 -0.071 0.000 0.845 86 Q CB -0.635 28.019 28.738 -0.140 0.000 0.907 86 Q HN 0.420 nan 8.270 nan 0.000 0.439 87 c N 0.908 119.418 118.600 -0.151 0.000 2.435 87 c HA -0.031 4.539 4.570 -0.000 0.000 0.279 87 c C 2.496 176.535 174.090 -0.084 0.000 1.321 87 c CA 0.280 56.523 56.329 -0.143 0.000 1.752 87 c CB -0.498 41.887 42.510 -0.209 0.000 1.959 87 c HN 0.381 nan 8.230 nan 0.000 0.500 88 K N 0.215 120.577 120.400 -0.063 0.000 2.031 88 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 88 K C 0.572 177.163 176.600 -0.015 0.000 1.049 88 K CA 1.235 57.505 56.287 -0.027 0.000 0.939 88 K CB -0.332 32.167 32.500 -0.001 0.000 0.717 88 K HN 0.538 nan 8.250 nan 0.000 0.438 89 D N -0.742 119.651 120.400 -0.012 0.000 9.601 89 D HA -0.183 4.457 4.640 -0.000 0.000 0.351 89 D C -0.933 175.364 176.300 -0.005 0.000 2.917 89 D CA 0.827 54.816 54.000 -0.018 0.000 2.218 89 D CB -0.487 40.295 40.800 -0.029 0.000 1.166 89 D HN 0.100 nan 8.370 nan 0.000 1.105 90 S N 0.144 115.835 115.700 -0.014 0.000 2.456 90 S HA 0.652 5.122 4.470 -0.000 0.000 0.316 90 S C -1.590 173.003 174.600 -0.010 0.000 1.089 90 S CA -0.590 57.603 58.200 -0.013 0.000 1.101 90 S CB 1.704 64.890 63.200 -0.024 0.000 0.995 90 S HN 0.355 nan 8.310 nan 0.000 0.468 91 P HA 0.063 nan 4.420 nan 0.000 0.237 91 P C 0.262 177.559 177.300 -0.005 0.000 1.178 91 P CA 0.449 63.547 63.100 -0.004 0.000 0.766 91 P CB 0.160 31.859 31.700 -0.001 0.000 0.876 92 K N -0.184 120.210 120.400 -0.009 0.000 2.410 92 K HA 0.282 4.602 4.320 -0.000 0.000 0.200 92 K C 0.939 177.532 176.600 -0.011 0.000 1.023 92 K CA -0.316 55.965 56.287 -0.010 0.000 1.149 92 K CB 0.169 32.661 32.500 -0.012 0.000 0.859 92 K HN 0.053 nan 8.250 nan 0.000 0.514 93 A N 1.404 124.217 122.820 -0.011 0.000 2.531 93 A HA -0.031 4.289 4.320 -0.000 0.000 0.236 93 A C 1.183 178.763 177.584 -0.007 0.000 1.062 93 A CA 0.086 52.116 52.037 -0.012 0.000 0.760 93 A CB 0.300 19.293 19.000 -0.011 0.000 0.995 93 A HN 0.324 nan 8.150 nan 0.000 0.501 94 Q N 0.738 120.534 119.800 -0.007 0.000 2.167 94 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 94 Q C -0.061 175.938 176.000 -0.001 0.000 0.970 94 Q CA 0.805 56.605 55.803 -0.005 0.000 0.855 94 Q CB -0.223 28.512 28.738 -0.005 0.000 0.911 94 Q HN 0.735 nan 8.270 nan 0.000 0.438 95 L N 0.956 122.179 121.223 0.000 0.000 2.334 95 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 95 L C 0.105 176.978 176.870 0.005 0.000 1.036 95 L CA -0.755 54.087 54.840 0.004 0.000 0.807 95 L CB 1.257 43.320 42.059 0.007 0.000 1.231 95 L HN 0.013 nan 8.230 nan 0.000 0.438 96 R N 2.938 123.443 120.500 0.008 0.000 2.438 96 R HA 0.476 4.816 4.340 -0.000 0.000 0.287 96 R C -0.546 175.763 176.300 0.014 0.000 1.077 96 R CA -0.292 55.813 56.100 0.010 0.000 1.034 96 R CB 0.894 31.200 30.300 0.010 0.000 0.993 96 R HN 0.675 nan 8.270 nan 0.000 0.459 97 R N -0.224 120.284 120.500 0.014 0.000 2.753 97 R HA 0.330 4.670 4.340 -0.000 0.000 0.272 97 R C -1.763 174.548 176.300 0.019 0.000 1.034 97 R CA -0.905 55.208 56.100 0.021 0.000 0.869 97 R CB 1.391 31.704 30.300 0.021 0.000 1.264 97 R HN 0.432 nan 8.270 nan 0.000 0.481 98 T N 2.641 117.212 114.554 0.028 0.000 3.011 98 T HA 0.436 4.786 4.350 -0.000 0.000 0.303 98 T C -0.831 173.894 174.700 0.041 0.000 0.997 98 T CA -0.636 61.481 62.100 0.027 0.000 1.007 98 T CB 1.068 69.954 68.868 0.029 0.000 1.017 98 T HN 0.562 nan 8.240 nan 0.000 0.443 99 I N 2.379 122.966 120.570 0.028 0.000 2.493 99 I HA 0.637 4.807 4.170 -0.000 0.000 0.298 99 I C -0.777 175.368 176.117 0.047 0.000 0.998 99 I CA -0.551 60.776 61.300 0.045 0.000 1.137 99 I CB 1.414 39.398 38.000 -0.026 0.000 1.310 99 I HN 0.594 nan 8.210 nan 0.000 0.445 100 E N 5.693 125.948 120.200 0.092 0.000 2.317 100 E HA 0.487 4.837 4.350 -0.000 0.000 0.270 100 E C -1.624 175.049 176.600 0.122 0.000 0.885 100 E CA -0.788 55.660 56.400 0.080 0.000 0.760 100 E CB 2.295 32.042 29.700 0.079 0.000 1.227 100 E HN 0.533 nan 8.360 nan 0.000 0.434 101 c N 1.287 119.938 118.600 0.085 0.000 2.667 101 c HA 0.794 5.364 4.570 -0.000 0.000 0.323 101 c C -0.226 173.942 174.090 0.131 0.000 1.214 101 c CA -0.593 55.802 56.329 0.111 0.000 1.721 101 c CB 0.149 42.649 42.510 -0.017 0.000 2.275 101 c HN 0.949 nan 8.230 nan 0.000 0.491 102 c N 1.150 119.862 118.600 0.186 0.000 3.288 102 c HA 0.812 5.382 4.570 -0.000 0.000 0.318 102 c C -0.131 174.084 174.090 0.209 0.000 1.356 102 c CA -0.786 55.647 56.329 0.175 0.000 1.359 102 c CB 1.615 44.210 42.510 0.141 0.000 1.688 102 c HN 1.048 nan 8.230 nan 0.000 0.467 103 R N -0.018 120.576 120.500 0.158 0.000 2.642 103 R HA 0.380 4.720 4.340 -0.000 0.000 0.435 103 R C -0.213 176.123 176.300 0.060 0.000 1.046 103 R CA 0.171 56.334 56.100 0.106 0.000 1.103 103 R CB -0.131 30.221 30.300 0.087 0.000 1.425 103 R HN 0.929 nan 8.270 nan 0.000 0.586 104 T N -2.247 112.349 114.554 0.070 0.000 2.916 104 T HA 0.271 4.621 4.350 -0.000 0.000 0.292 104 T C -0.245 174.486 174.700 0.052 0.000 1.055 104 T CA -0.892 61.240 62.100 0.053 0.000 1.009 104 T CB 1.775 70.676 68.868 0.055 0.000 1.118 104 T HN 0.079 nan 8.240 nan 0.000 0.497 105 N N 1.280 120.001 118.700 0.035 0.000 2.223 105 N HA -0.022 4.718 4.740 -0.000 0.000 0.271 105 N C 0.939 176.448 175.510 -0.001 0.000 1.315 105 N CA 0.452 53.507 53.050 0.008 0.000 0.835 105 N CB -0.695 37.796 38.487 0.006 0.000 1.066 105 N HN 0.802 nan 8.380 nan 0.000 0.486 106 L N 1.484 122.662 121.223 -0.075 0.000 4.367 106 L HA -0.432 3.908 4.340 -0.000 0.000 0.424 106 L C 1.799 178.679 176.870 0.017 0.000 1.152 106 L CA 0.685 55.439 54.840 -0.144 0.000 0.974 106 L CB -2.728 39.202 42.059 -0.216 0.000 2.012 106 L HN 0.816 nan 8.230 nan 0.000 0.922 107 c N -0.649 117.998 118.600 0.077 0.000 2.410 107 c HA -0.107 4.463 4.570 -0.000 0.000 0.281 107 c C 2.398 176.570 174.090 0.137 0.000 1.318 107 c CA 0.938 57.368 56.329 0.169 0.000 1.776 107 c CB -1.160 41.445 42.510 0.157 0.000 1.942 107 c HN 0.856 nan 8.230 nan 0.000 0.508 108 N N 2.687 121.437 118.700 0.083 0.000 2.520 108 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 108 N C 1.646 177.165 175.510 0.015 0.000 1.068 108 N CA 1.726 54.812 53.050 0.060 0.000 0.911 108 N CB -1.153 37.338 38.487 0.005 0.000 0.961 108 N HN 0.914 nan 8.380 nan 0.000 0.446 109 Q N -0.813 118.963 119.800 -0.040 0.000 2.364 109 Q HA -0.141 4.199 4.340 -0.000 0.000 0.209 109 Q C 0.463 176.267 176.000 -0.327 0.000 0.977 109 Q CA 1.056 56.693 55.803 -0.276 0.000 0.885 109 Q CB -0.455 28.002 28.738 -0.469 0.000 0.941 109 Q HN 0.446 nan 8.270 nan 0.000 0.464 110 Y N 0.559 120.892 120.300 0.054 0.000 2.458 110 Y HA 0.358 4.908 4.550 -0.000 0.000 0.256 110 Y C 0.437 176.357 175.900 0.033 0.000 1.159 110 Y CA -0.525 57.597 58.100 0.037 0.000 1.261 110 Y CB 0.558 39.042 38.460 0.041 0.000 1.119 110 Y HN -0.012 nan 8.280 nan 0.000 0.524 111 L N 2.500 123.809 121.223 0.143 0.000 2.331 111 L HA 0.228 4.568 4.340 -0.000 0.000 0.278 111 L C 0.042 176.957 176.870 0.074 0.000 1.106 111 L CA -0.032 54.871 54.840 0.106 0.000 0.824 111 L CB 0.845 42.960 42.059 0.093 0.000 1.142 111 L HN 0.239 nan 8.230 nan 0.000 0.443 112 Q N 3.593 123.434 119.800 0.069 0.000 3.122 112 Q HA 0.370 4.710 4.340 -0.000 0.000 0.282 112 Q C -2.666 173.362 176.000 0.047 0.000 0.947 112 Q CA -1.789 54.045 55.803 0.051 0.000 0.812 112 Q CB 0.684 29.451 28.738 0.050 0.000 1.333 112 Q HN 0.342 nan 8.270 nan 0.000 0.430 113 P HA 0.001 nan 4.420 nan 0.000 0.268 113 P C -0.359 176.964 177.300 0.039 0.000 1.205 113 P CA 0.436 63.565 63.100 0.048 0.000 0.771 113 P CB 1.224 32.960 31.700 0.060 0.000 0.858 114 T N 0.123 114.697 114.554 0.033 0.000 2.856 114 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 114 T C 0.464 175.179 174.700 0.025 0.000 1.008 114 T CA -1.031 61.085 62.100 0.027 0.000 0.997 114 T CB 0.809 69.691 68.868 0.023 0.000 0.992 114 T HN 0.184 nan 8.240 nan 0.000 0.454 115 L N 3.310 124.547 121.223 0.022 0.000 2.499 115 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 115 L C -1.520 175.359 176.870 0.016 0.000 1.234 115 L CA -1.464 53.388 54.840 0.020 0.000 0.839 115 L CB 0.079 42.148 42.059 0.017 0.000 1.104 115 L HN 0.550 nan 8.230 nan 0.000 0.500 116 P HA 0.240 nan 4.420 nan 0.000 0.278 116 P C -2.464 174.842 177.300 0.009 0.000 1.238 116 P CA -1.261 61.846 63.100 0.011 0.000 0.794 116 P CB 0.225 31.931 31.700 0.009 0.000 0.955 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.104 63.100 0.007 0.000 0.800 117 P CB 0.000 31.704 31.700 0.007 0.000 0.726